12009861
 OpenBabel05082101102D

 28 27  0  0  1  0  0  0  0  0999 V2000
    5.4641   -0.5950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12009861

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
66.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAACACkwAKCAAAABAQAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAGAwCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-1-methoxyheptane-3-thiol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S)-1-methoxy-3-heptanethiol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>)-1-methoxyheptane-3-thiol

>  <PUBCHEM_IUPAC_NAME>
(3S)-1-methoxyheptane-3-thiol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-1-methoxyheptane-3-thiol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-1-methoxyheptane-3-thiol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H18OS/c1-3-4-5-8(10)6-7-9-2/h8,10H,3-7H2,1-2H3/t8-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
HRYCNFLXCKVTER-QMMMGPOBSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
162.107836

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H18OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
162.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CCOC)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC[C@@H](CCOC)S

>  <PUBCHEM_CACTVS_TPSA>
10.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
162.107836

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
3  1  5

$$$$
